Geometry & MOs

Info

ID:	344603
PubChem CID:	127268187
Reduced:	FO2N5C19H22 (1)
Stoich.:	AB2C5D19E22 (1)
Weight, g/mol:	340.181173
ΔH_f, kcal/mol:	-8.19
Dipole, Da:	4.4
IP(EA), eV:	-8.89(-0.89)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[4-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl]-3-fluorobenzonitrile

Drug info:

PubChemData

Smile

C1COCCC1C2=NC(=NO2)CN3CCN(CC3)C4=C(C=C(C=C4)C#N)F

DOS

IR

Vibrations